3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C11H13F6O3- — CID 164746907

IUPAC3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESO=C([O-])CC(OC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O3/c12-10(13,14)9(6-8(18)19,11(15,16)17)20-7-4-2-1-3-5-7/h7H,1-6H2,(H,18,19)/p-1
InChIKeyZHTKHEXNPZWOKM-UHFFFAOYSA-M
MW307.21 g/mol
LogP2.34
Rot. Bonds4

About 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 164746907) has the molecular formula C11H13F6O3- and a molecular weight of 307.21 g/mol. Its IUPAC name is 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID164746907
Molecular FormulaC11H13F6O3-
Molecular Weight307.21 g/mol
Exact Mass307.08
IUPAC Name3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESO=C([O-])CC(OC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O3/c12-10(13,14)9(6-8(18)19,11(15,16)17)20-7-4-2-1-3-5-7/h7H,1-6H2,(H,18,19)/p-1
InChIKeyZHTKHEXNPZWOKM-UHFFFAOYSA-M
XLogP2.34
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyloxy-2,2-difluoroacetate
CID 164746573
4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
CID 164746941
cyclohexylazanium;2,2,2-trifluoroacetate
CID 69179131
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
cycloheptyl 2-bromo-2,2-difluoroacetate
CID 135281025
2-cyclopentyloxy-2-ethylbutanoic acid
CID 114987710
1-(3-cyclohexyloxyazetidin-1-yl)-2,2,2-trifluoroethanone
CID 167250974
[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
CID 170396336
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384358
4-cyclohexyloxy-2,4-dioxobutanoate
CID 164746321
cesium 3,3,3-trifluoropropanoate
CID 171782209

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 164746907) is 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is O=C([O-])CC(OC1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is ZHTKHEXNPZWOKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F6O3/c12-10(13,14)9(6-8(18)19,11(15,16)17)20-7-4-2-1-3-5-7/h7H,1-6H2,(H,18,19)/p-1.
What are the key properties of 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 307.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 164746907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).